3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole

C15H9F3N4O2S — CID 2743201

IUPAC3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C15H9F3N4O2S/c16-15(17,18)10-6-7-12(11(8-10)22(23)24)25-14-19-13(20-21-14)9-4-2-1-3-5-9/h1-8H,(H,19,20,21)
InChIKeyGQFPCGBVUBXVPE-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.55
Rot. Bonds4

About 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole

3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole (PubChem CID 2743201) has the molecular formula C15H9F3N4O2S and a molecular weight of 366.32 g/mol. Its IUPAC name is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole
PubChem CID2743201
Molecular FormulaC15H9F3N4O2S
Molecular Weight366.32 g/mol
Exact Mass366.04
IUPAC Name3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C15H9F3N4O2S/c16-15(17,18)10-6-7-12(11(8-10)22(23)24)25-14-19-13(20-21-14)9-4-2-1-3-5-9/h1-8H,(H,19,20,21)
InChIKeyGQFPCGBVUBXVPE-UHFFFAOYSA-N
XLogP4.55
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole?
The IUPAC name of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole (CID 2743201) is 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole?
The InChIKey is GQFPCGBVUBXVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O2S/c16-15(17,18)10-6-7-12(11(8-10)22(23)24)25-14-19-13(20-21-14)9-4-2-1-3-5-9/h1-8H,(H,19,20,21).
What are the key properties of 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole?
3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole has a molecular weight of 366.32 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-phenyl-1H-1,2,4-triazole is sourced from PubChem (CID 2743201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).